methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate

C25H44O6Si — CID 139249722

IUPACmethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate
SMILESCOC(=O)/C=C(/C#CC(C)(C)CO[Si](C)(C)C(C)(C)C)C[C@H](O)C[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C25H44O6Si/c1-18-21(31-25(7,8)30-18)16-20(26)14-19(15-22(27)28-9)12-13-24(5,6)17-29-32(10,11)23(2,3)4/h15,18,20-21,26H,14,16-17H2,1-11H3/b19-15-/t18-,20+,21-/m1/s1
InChIKeyXKPSPTPSGSMNNT-HMRMMTODSA-N
MW468.71 g/mol
LogP4.82
Rot. Bonds8

About methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate

methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate (PubChem CID 139249722) has the molecular formula C25H44O6Si and a molecular weight of 468.71 g/mol. Its IUPAC name is methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate.

Molecular Properties

Compound Namemethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate
PubChem CID139249722
Molecular FormulaC25H44O6Si
Molecular Weight468.71 g/mol
Exact Mass468.29
IUPAC Namemethyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate
SMILESCOC(=O)/C=C(/C#CC(C)(C)CO[Si](C)(C)C(C)(C)C)C[C@H](O)C[C@H]1OC(C)(C)O[C@@H]1C
InChIInChI=1S/C25H44O6Si/c1-18-21(31-25(7,8)30-18)16-20(26)14-19(15-22(27)28-9)12-13-24(5,6)17-29-32(10,11)23(2,3)4/h15,18,20-21,26H,14,16-17H2,1-11H3/b19-15-/t18-,20+,21-/m1/s1
InChIKeyXKPSPTPSGSMNNT-HMRMMTODSA-N
XLogP4.82
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.71
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2Z)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
CID 101954341
ethyl (E)-3-[(4R,5S)-5-[(2R,8R)-8-[tert-butyl(dimethyl)silyl]oxy-2-(methoxymethoxy)tridecyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 138967741
methyl (2E)-2-[(2S)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-2-[[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]methyl]-2,3-dihydropyran-4-ylidene]acetate
CID 139249721
(1R,3Z,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 59027069
7-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 90844101
7-[(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl]-13-methylidene-11-tri(propan-2-yl)silyloxy-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 91517633
(1R,7S,9E,17R)-11-[tert-butyl(dimethyl)silyl]oxy-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 159458320
(2R)-2-[(R)-[(4R,5S)-5-butyl-2,2-dimethyl-1,3-dioxolan-4-yl]-[tert-butyl(dimethyl)silyl]oxymethyl]-2,3-dihydropyran-6-one
CID 11246533
ethyl (E)-6-[2-[(6S)-6-[tert-butyl(dimethyl)silyl]oxyheptyl]-1,3-dioxolan-2-yl]-4-hydroxyhex-2-en-5-ynoate
CID 11691025
(1R,2S,3E,7S,18S)-2-[tert-butyl(dimethyl)silyl]oxy-7,20,20-trimethyl-6,19,21-trioxabicyclo[16.3.0]henicos-3-en-5-one
CID 11846445
ethyl (E)-3-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
CID 14076944
ethyl (E)-3-[(4S,5R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
CID 14076944

Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate?
The IUPAC name of methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate (CID 139249722) is methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate.
What is the SMILES notation for methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate?
The canonical SMILES for methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate is COC(=O)/C=C(/C#CC(C)(C)CO[Si](C)(C)C(C)(C)C)C[C@H](O)C[C@H]1OC(C)(C)O[C@@H]1C.
What is the InChIKey of methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate?
The InChIKey is XKPSPTPSGSMNNT-HMRMMTODSA-N. The full InChI is InChI=1S/C25H44O6Si/c1-18-21(31-25(7,8)30-18)16-20(26)14-19(15-22(27)28-9)12-13-24(5,6)17-29-32(10,11)23(2,3)4/h15,18,20-21,26H,14,16-17H2,1-11H3/b19-15-/t18-,20+,21-/m1/s1.
What are the key properties of methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate?
methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate has a molecular weight of 468.71 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-2-hydroxy-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]propyl]-6,6-dimethylhept-2-en-4-ynoate is sourced from PubChem (CID 139249722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).